*** Configuration 17 ***
Current date: 2024-12-03 Time: 12:16:47
Loading geometry 17 from the inputted trajectory file
Generating orca.inp...
Running ORCA: "/opt/gengzi/pub/softwares/ORCA/6.0.1/orca" orca.inp > orca.out
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There are not enough slots available in the system to satisfy the 32
slots that were requested by the application:
Either request fewer slots for your application, or make more slots
available for use.
A "slot" is the Open MPI term for an allocatable unit where we can
launch a process. The number of slots available are defined by the
environment in which Open MPI processes are run:
1. Hostfile, via "slots=N" clauses (N defaults to number of
processor cores if not provided)
2. The --host command line parameter, via a ":N" suffix on the
hostname (N defaults to 1 if not provided)
3. Resource manager (e.g., SLURM, PBS/Torque, LSF, etc.)
4. If none of a hostfile, the --host command line parameter, or an
RM is present, Open MPI defaults to the number of processor cores
In all the above cases, if you want Open MPI to default to the number
of hardware threads instead of the number of processor cores, use the
--use-hwthread-cpus option.
Alternatively, you can use the --oversubscribe option to ignore the
number of available slots when deciding the number of processes to
launch.
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[file orca_tools/qcmsg.cpp, line 394]:
.... aborting the run
Error: Optimization did not converge! Therefore do not update initial geometry
Wall clock time elapsed for calculating this configuration: 0 s